1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone

C16H15FO — CID 166960702

IUPAC1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C#CC2=CCCCC2F)cc1
InChIInChI=1S/C16H15FO/c1-12(18)14-9-6-13(7-10-14)8-11-15-4-2-3-5-16(15)17/h4,6-7,9-10,16H,2-3,5H2,1H3
InChIKeyVJZDRKWTHUSJGJ-UHFFFAOYSA-N
MW242.29 g/mol
LogP3.69
Rot. Bonds1

About 1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone

1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone (PubChem CID 166960702) has the molecular formula C16H15FO and a molecular weight of 242.29 g/mol. Its IUPAC name is 1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone
PubChem CID166960702
Molecular FormulaC16H15FO
Molecular Weight242.29 g/mol
Exact Mass242.11
IUPAC Name1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C#CC2=CCCCC2F)cc1
InChIInChI=1S/C16H15FO/c1-12(18)14-9-6-13(7-10-14)8-11-15-4-2-3-5-16(15)17/h4,6-7,9-10,16H,2-3,5H2,1H3
InChIKeyVJZDRKWTHUSJGJ-UHFFFAOYSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide
CID 166960776
N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide
CID 166960587
1-[4-[2-(oxolan-2-yl)ethynyl]phenyl]ethanone
CID 102141437
1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
CID 11470363
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone
CID 164665099
1-[4-(2-fluorocyclobutyl)phenyl]ethanone
CID 115019007
3-(4-acetylphenyl)prop-2-ynenitrile;ethane
CID 162756022
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone
CID 135171701

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone (CID 166960702) is 1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone is CC(=O)c1ccc(C#CC2=CCCCC2F)cc1.
What is the InChIKey of 1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone?
The InChIKey is VJZDRKWTHUSJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO/c1-12(18)14-9-6-13(7-10-14)8-11-15-4-2-3-5-16(15)17/h4,6-7,9-10,16H,2-3,5H2,1H3.
What are the key properties of 1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone?
1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone has a molecular weight of 242.29 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone is sourced from PubChem (CID 166960702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).